期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

N_nH_n(n=3～7)氮氢化合物的结构与性质理论研究 被引量：1

Theoretical study on the structures and properties of N_nH_n(n= 3～7) hydronitrogen compounds
下载PDF
导出
摘要 本文对53种N_nH_n(n=3～7)氮氢化合物进行了理论计算,应用自然键轨道理论(Nature Bond Orbital,NBO)和分子中的原子理论(Atoms In Molecules,AIM)分析了化合物的成键特征、相对稳定性.氮原子孤对电子与氮氮键以及氮氮键相互之间的超共轭作用是影响氮氮键长的重要因素.采用原子基团法,比较了化合物的原子基团能量和原子基团生成热.通过预测53种化合物的稳定性,找出了氮氢化合物的稳定性与结构之间的一些规律,为预测氮氢化合物的稳定性提供了新的方法和新的数据. Geometric structures and energy properties of fifty-three isomers of NnHn（n=3～7） hydronitrogen compounds have been studied. Atoms in molecules （AIM） and nature bond orbital（NBO）theories are applied to analyze the bond nature and the relative stability. The hyperconjugation between lone-pair of nitrogen atoms and nitrogen-nitrogen bonds, or among nitrogen-nitrogen bonds play a significant role on the nitrogen-nitrogen bond length. The atomic group energy and formation heat of compounds were compared using the atomic group method. Some relationships between the stability and structure of hydronitrogen were obtained by predicting the stability of these compounds. The results provided a novel method and new data to predict the stability of hydronitrogen compounds.
作者 毛双 蒲雪梅 谭英雄 李来才 田安民
机构地区 四川师范大学化学学院 四川大学化学学院
出处 《原子与分子物理学报》 CAS CSCD 北大核心 2011年第5期881-888,共8页 Journal of Atomic and Molecular Physics
关键词 氮氢化合物 相对稳定性 几何构型 原子基团法 hydronitrogen compound, relative stability, geometric structure,atomic group method
分类号 O641 [理学—物理化学]
  • 相关文献

参考文献25

  • 1Chung C H. Planning tool requirements for flexible manufacturing systems[J]. Journal of Manufacturing Systems, 1991. 10(6): 476-483
  • 2Hamada Y, Hirakawa A Y, Tamagake K, et al. Amino wagging and inversion in hydrazines: antisymmetric wagging band of NH2NH2 [J]. J. Mol. Spectrosc. , 1970, 35(3): 420.
  • 3周金铭 王学明 冯祖仁 胡保生.FMS刀具管理系统及智能刀具选配方法[A]..CIMS-CHINA''''92论文集[C].,1992..
  • 4Sivabalan R, Talawar M B. Senthilkumar N, et al. Studies on Azotetrazolate based high nitrogen content high energy materials potential additives for rocket propellants[J]. J. Therm. Anal. Cal., 2004, 78: 781.
  • 5Muralidharan K, Omotowa B A, Twamley B, et al. High energy density materials from azido eyelophosphazenes[J]. Chem. Commun. , 2005,41 : 5193.
  • 6Lotsch B V, Senker J, Schnick W. Characterization of the thermally induced topoehemieal solid-state transformation of NH4 [N (CN)2 ] into NCNdC (NH2)2 by means of X-ray and neutron diffraction as well as Raman and solid-state NMR spectroscopy[J]. J. Inorg. Chem. , 2004, 43(3): 895.
  • 7Heyduk A F, Blackmore K J, Ketterer N A, et al. Azide addition to give a tetra-azazirconacycle complex [J]. J. Inorg. Chem., 2005, 44(3).. 468.
  • 8Klapotke T M, Krumm B, Galvez-Ruiz J C, etalH. Highly sensitive ammonium tetraazidoaurates (III) [J]. J. lnorg. Chem., 2005, 44(26): 9625.
  • 9Strout D L. Stability of carbon-nitrogen cages in fourfold symmetry [J]. J. Phys. Chem. A, 2006, 110(11) : 4089.
  • 10Hans J A, Poul J, Trygve H. The ground-state potential energy surface of diazene[J]. J. Am. Chem. Soc., 1987, 109(10): 2895.

二级参考文献77

  • 1毛双,蒲雪梅,李来才,舒远杰,田安民.N_6H_6结构和性质的理论研究[J].化学学报,2006,64(14):1429-1436. 被引量：14
  • 2Huynh M H V,Hiskey M A,Chavez D E,et al.Synthesis,characterization,and energetic properties of diazido heteroaromatic high-nitrogen C-N compound[J].J Am Chem Soc,2005,127:12537.
  • 3Sivabalan R,Talawar M B,Senthilkumar N,et al.Studies on azotetrazolate based highnitrogen content high energy materials potential additives for rocket propellants[J].J Therm Anal Cal,2004,78:781.
  • 4Muralidharan K,Omotowa B A,Twamley B,et al.High energy density materials from azido cyclophosphazenes[J].Chem Comm,2005:5193.
  • 5Lotsch B V,Senker J,Schnick W.Characterization of the thermally induced topochemical solid-state transformation of NH4[N(CN)2] into NCNdC(NH2)2 by means of X-rayand neutron diffraction as well as raman and solid-state NMR spectroscopy[J].J Inorg Chem,2004,43:895.
  • 6Heyduk A F,Blackmore K B,Ketter N A,et al.Azide addition To give a tetraazazirconacycle complex[J].J Inorg Chem,2005,44:468.
  • 7Klapotke T M,Krumm B,Galvezruiz J,et al.Highly sensitive ammonium tetraazidoaurates(III)[J].J Inorg Chem,2005,44:9625.
  • 8Strout D L.Stability of carbon-nitrogen cages in fourfold symmetry[J].J Phys Chem A,2006,110:4089.
  • 9Christe K O,Dixon D A,McLemore D,et al.On a quantitative scale for Lewis acidity and recent progress in polynitrogen chemistry[J].J Fluo Chem,2000,101:151.
  • 10Wang L J,Warburton P L,Mezey P G.A theoretical study of nitrogen-rich phosphorus nitrides P(Nn)m[J].J Phys Chem A,2005,109:1125.

共引文献15

同被引文献21

  • 1毛双,谭英雄,王译伟,黄小融,李来才.环状氮氢化合物N_nH_n(n=3～5)的构象研究[J].原子与分子物理学报,2009,26(3):483-488. 被引量：3
  • 2毛双,蒲雪梅,李来才,舒远杰,田安民.N_6H_6结构和性质的理论研究[J].化学学报,2006,64(14):1429-1436. 被引量：14
  • 3Schurath U, Schindler R N. The photolysis of hydra- zine at 2062 A in the presence of ethylene[J].J. Phys. Chem., 1970, 74(17):3188.
  • 4Hamada Y, Hirakawa A Y, Tamagake K, et al, Amino wagging and inversion in hydrazines: antisym- metric wagging band of NHz NHz[J].J. Mol. Spectrosc. , 1970, 35(3):420.
  • 5Chavez D E, Hiskey M A, Gilardi R D. 3,3'-azobis (6-amino-1,2,4, 5-tetrazine) .. a novel high-nitrogen energetic material[J]. Angew. Chem. lnt. Ed., 2000, 39(10): 1791.
  • 6Sivabalan R, Talawar M B, Senthilkumar N, et al. Studies on azotetrazolate based high nitrogen content high energy materials potential additives for rocket propellants[J]. J. Therm. Anal. Cal., 2004, 78; 781.
  • 7Muralidharan K, Omotowa B A, Twamley B, et al. High energy density materials from azido eyelophosp- hazenes[J], Chem. Cornrnun. (Cambridge), 2005, 41: 5193.
  • 8Lotsch B V,Senker J, Schnick W. Characterization of the thermally induced topochemical solid-state transformation of NH4 N (CN)~] into NCNdC (NHz)z by means of X-ray and neutron diffraction as well as Raman and solid-state NMR spectroscopy[J]. J. Inorg. Chem. , 2004, 43(3): 895.
  • 9Heyduk A F, Blackmore K J, Ket'terer N A, et al. Azide addition To give a Tetra-azazirconacycle com- plex[J]. J. lnorg. Chem., 2005, 44(3): 468.
  • 10KlapOtke T M, Krumm B, Galvez-Ruiz J C, et al. Highly sensitive ammonium tetraazidoaurates (III) [J]. J. Inorg. Chem., 2005, 44(26): 9625.

引证文献1

二级引证文献1

原子与分子物理学报
2011年 第5期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部